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Identification
NameFurazabol
Accession NumberDB01514
TypeSmall Molecule
GroupsIllicit
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International Brands
NameCompany
MiotolonDaiichi
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number1239-29-8
WeightAverage: 330.4644
Monoisotopic: 330.230728214
Chemical FormulaC20H30N2O2
InChI KeyRGLLOUBXMOGLDQ-IVEVATEUSA-N
InChI
InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1
IUPAC Name
(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁸]icosa-4,7-dien-17-ol
SMILES
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NON=C3C[C@]12C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassEstrane steroids
Direct ParentEstrane steroids
Alternative Parents
Substituents
  • 17-hydroxysteroid
  • Hydroxysteroid
  • Estrane-skeleton
  • Heteroaromatic compound
  • Tertiary alcohol
  • Oxadiazole
  • Furazan
  • Cyclic alcohol
  • Azole
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9564
Caco-2 permeable+0.5836
P-glycoprotein substrateSubstrate0.7034
P-glycoprotein inhibitor INon-inhibitor0.5547
P-glycoprotein inhibitor IINon-inhibitor0.9066
Renal organic cation transporterNon-inhibitor0.7822
CYP450 2C9 substrateNon-substrate0.7399
CYP450 2D6 substrateNon-substrate0.7865
CYP450 3A4 substrateSubstrate0.6629
CYP450 1A2 substrateNon-inhibitor0.5561
CYP450 2C9 substrateNon-inhibitor0.7852
CYP450 2D6 substrateNon-inhibitor0.89
CYP450 2C19 substrateNon-inhibitor0.6522
CYP450 3A4 substrateNon-inhibitor0.6092
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7734
Ames testNon AMES toxic0.6452
CarcinogenicityNon-carcinogens0.8767
BiodegradationNot ready biodegradable0.9941
Rat acute toxicity1.9483 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8085
hERG inhibition (predictor II)Non-inhibitor0.7679
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point152Ohta, G., Takegoshi,T., Onodera, T., Kasahara, A., Oshima, Y., Shimizu, M. and Ueno, K.; U.S. Patent 3,245,988; April 12,1966; assigned to Daiichi Seiyaku KK, Japan.
Predicted Properties
PropertyValueSource
Water Solubility0.0277 mg/mLALOGPS
logP4.3ALOGPS
logP2.97ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-0.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.15 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.06 m3·mol-1ChemAxon
Polarizability37.94 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

Ohta, G., Takegoshi,T., Onodera, T., Kasahara, A., Oshima, Y., Shimizu, M. and Ueno, K.; U.S. Patent 3,245,988; April 12,1966; assigned to Daiichi Seiyaku KK, Japan.

General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:10 / Updated on April 24, 2014 13:50